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FICUSAL
ID: ALA2436614
Max Phase: Preclinical
Molecular Formula: C18H18O6
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2Oc3c(OC)cc(C=O)cc3[C@H]2CO)ccc1O
Standard InChI: InChI=1S/C18H18O6/c1-22-15-7-11(3-4-14(15)21)17-13(9-20)12-5-10(8-19)6-16(23-2)18(12)24-17/h3-8,13,17,20-21H,9H2,1-2H3/t13-,17+/m1/s1
Standard InChI Key: FHRVWMUANLCTEE-DYVFJYSZSA-N
Associated Targets(non-human)
RAW264.7 28094 Activities
Trypanosoma congolense 178 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 330.34 | Molecular Weight (Monoisotopic): 330.1103 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: 1.78 |
References
| 1. Lee C, Lee JW, Jin Q, Lee HJ, Lee SJ, Lee D, Lee MK, Lee CK, Hong JT, Lee MK, Hwang BY.. (2013) Anti-inflammatory constituents from the fruits of Vitex rotundifolia., 23 (21): [PMID:24035341] [10.1016/j.bmcl.2013.08.004] |
| 2. Odonbayar B, Murata T, Suganuma K, Ishikawa Y, Buyankhishig B, Batkhuu J, Sasaki K.. (2019) Acylated Lignans Isolated from Brachanthemum gobicum and Their Trypanocidal Activity., 82 (4): [PMID:30896183] [10.1021/acs.jnatprod.8b00670] |
Source
Source(1):